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Inhibiting NHEJ: In-Silico Approach to Stratifying DNA-PK Inhibitors, Predicting Radio-Halogenation Potential of

Dragoș Andrei Niculae1,2, Florin-Vlad-Gabriel Crișu1, Sabin Stoian1

  • 1Faculty of Pharmacy, "Carol Davila" University of Medicine and Pharmacy, 37 Dionisie Lupu Street, 020021 Bucharest, Romania.

Bioengineering (Basel, Switzerland)
|May 27, 2026
PubMed
Summary

This study used molecular docking to analyze DNA-PK inhibitors, predicting how radio-halogenation impacts their binding. Findings guide the development of new DNA-PK targeting drugs and radiotherapeutics, but require experimental validation.

Keywords:
AlphaFold2Astatine-211DNA protein kinaseIodine-123alpha-therapyauger electronsmolecular dockingmolecular dynamicsradiolabelingvirtual-screening

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Area of Science:

  • Computational chemistry
  • Structural biology
  • Drug discovery

Background:

  • DNA-PKcs is a target for cancer therapy.
  • Developing novel DNA-PK inhibitors is crucial for next-generation treatments.
  • Understanding drug binding and radio-halogenation effects is key for therapeutic potential.

Purpose of the Study:

  • To integrate AlphaFold2 modeling with experimental structures for DNA-PKcs.
  • To screen a large library of DNA-PK inhibitors using molecular docking.
  • To predict the impact of radio-halogenation on inhibitor binding and radiotherapeutic potential.

Main Methods:

  • AlphaFold2 structure prediction and comparison with experimental data.
  • Large-scale molecular docking of over 1500 DNA-PK inhibitors.
  • Molecular dynamics simulations and focused docking of radio-halogenated derivatives.

Main Results:

  • Identified clinically relevant DNA-PK inhibitors through large-scale docking.
  • Predicted the influence of radio-halogenation (iodination, bromination, astatination) on binding affinity.
  • Demonstrated the utility of docking for ranking compounds and exploring radio-halogenation effects.

Conclusions:

  • Large-scale docking is effective for comparative ranking of DNA-PK inhibitors.
  • Theoretical radio-halogenation can be explored computationally to enhance radiotherapeutic potential.
  • Current receptor models and simulation workflows have limitations, necessitating experimental validation for translational applications.